Sugi Predict

Sugi Predict / Compounds / SCHEMBL52213

SCHEMBL52213

SCHEMBL52213

O=C(NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(=O)N1CCN(CCOCCO)CC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ HTR1A P08908 6/20 0.35
▸ HTR7 P34969 6/20 0.35
▸ DRD2 P14416 4/20 0.35
▸ HTR6 P50406 4/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ KCNE1 P15382 1/20 0.33
▸ CCR1 P32246 1/20 0.33
▸ KCNQ1 P51787 1/20 0.33
▸ PRKAA2 P54646 1/20 0.33
▸ ERCC1 P07992 1/20 0.32
▸ FEN1 P39748 1/20 0.32
▸ ERCC4 Q92889 1/20 0.32
▸ CALCA P06881 1/20 0.32
▸ NAMPT P43490 1/20 0.32
▸ MEN1 O00255 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ LIPG Q9Y5X9 1/20 0.32
▸ CCR3 P51677 1/20 0.31

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL52146 0.93 KCNH2 (0.42) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52611 0.93 KCNH2 (0.42) KCNH2CYP2C9HTR1AHTR7SMN1; SMN2
SCHEMBL52191 0.88 KCNH2 (0.45) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52808 0.87 CYP2C9 (0.49) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52148 0.87 KCNH2 (0.47) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52167 0.87 KCNH2 (0.45) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52277 0.87 CYP2C9 (0.48) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52544 0.87 KCNH2 (0.45) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL52163 0.86 KCNH2 (0.43) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1
SCHEMBL51995 0.86 KCNH2 (0.44) KCNH2CYP2C9SMN1; SMN2KCNE1CCR1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 — — EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
EP-2280981-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 — — EP disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — WO disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG KCNH2 3969/4885CYP2C9 602/4885HTR1A 4146/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.